CID 11571100

C31H37Cl2N3O3Ru — CID 11571100

IUPAC—
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRQQSRSPQJIAORC-UHFFFAOYSA-L
MW671.63 g/mol
LogP8.32
Rot. Bonds6

About CID 11571100

CID 11571100 (PubChem CID 11571100) has the molecular formula C31H37Cl2N3O3Ru and a molecular weight of 671.63 g/mol.

Molecular Properties

Compound NameCID 11571100
PubChem CID11571100
Molecular FormulaC31H37Cl2N3O3Ru
Molecular Weight671.63 g/mol
Exact Mass671.13
IUPAC Name—
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyRQQSRSPQJIAORC-UHFFFAOYSA-L
XLogP8.32
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.63
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11571100?
The IUPAC name of CID 11571100 (CID 11571100) is not available.
What is the SMILES notation for CID 11571100?
The canonical SMILES for CID 11571100 is CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of CID 11571100?
The InChIKey is RQQSRSPQJIAORC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H11NO3.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-7(2)14-10-5-4-9(11(12)13)6-8(10)3;;;/h9-12H,7-8H2,1-6H3;3-7H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 11571100?
CID 11571100 has a molecular weight of 671.63 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11571100 is sourced from PubChem (CID 11571100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).